sodium 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate

C29H31N2NaO5 — CID 50901657

IUPACsodium 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate
SMILESCCOc1ccc(-c2ccc(-c3cc(CC(=O)[O-])ccc3OC)c(CN(CC)C(=O)C3CC3)c2)cn1.[Na+]
InChIInChI=1S/C29H32N2O5.Na/c1-4-31(29(34)20-7-8-20)18-23-16-21(22-10-13-27(30-17-22)36-5-2)9-11-24(23)25-14-19(15-28(32)33)6-12-26(25)35-3;/h6,9-14,16-17,20H,4-5,7-8,15,18H2,1-3H3,(H,32,33);/q;+1/p-1
InChIKeyKKQXNJWVSUWKOH-UHFFFAOYSA-M
MW510.57 g/mol
LogP0.88
Rot. Bonds11

About sodium 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate

sodium 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate (PubChem CID 50901657) has the molecular formula C29H31N2NaO5 and a molecular weight of 510.57 g/mol. Its IUPAC name is sodium 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Namesodium 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate
PubChem CID50901657
Molecular FormulaC29H31N2NaO5
Molecular Weight510.57 g/mol
Exact Mass510.21
IUPAC Namesodium 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate
SMILESCCOc1ccc(-c2ccc(-c3cc(CC(=O)[O-])ccc3OC)c(CN(CC)C(=O)C3CC3)c2)cn1.[Na+]
InChIInChI=1S/C29H32N2O5.Na/c1-4-31(29(34)20-7-8-20)18-23-16-21(22-10-13-27(30-17-22)36-5-2)9-11-24(23)25-14-19(15-28(32)33)6-12-26(25)35-3;/h6,9-14,16-17,20H,4-5,7-8,15,18H2,1-3H3,(H,32,33);/q;+1/p-1
InChIKeyKKQXNJWVSUWKOH-UHFFFAOYSA-M
XLogP0.88
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate?
The IUPAC name of sodium 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate (CID 50901657) is sodium 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate.
What is the SMILES notation for sodium 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate?
The canonical SMILES for sodium 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate is CCOc1ccc(-c2ccc(-c3cc(CC(=O)[O-])ccc3OC)c(CN(CC)C(=O)C3CC3)c2)cn1.[Na+].
What is the InChIKey of sodium 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate?
The InChIKey is KKQXNJWVSUWKOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H32N2O5.Na/c1-4-31(29(34)20-7-8-20)18-23-16-21(22-10-13-27(30-17-22)36-5-2)9-11-24(23)25-14-19(15-28(32)33)6-12-26(25)35-3;/h6,9-14,16-17,20H,4-5,7-8,15,18H2,1-3H3,(H,32,33);/q;+1/p-1.
What are the key properties of sodium 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate?
sodium 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate has a molecular weight of 510.57 g/mol, XLogP of 0.88, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 50901657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).